1-(3-hydroxybutan-2-yl)-5-methylpyrimidin-2-one

C9H14N2O2 — CID 78925706

IUPAC1-(3-hydroxybutan-2-yl)-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(C(C)C(C)O)c1
InChIInChI=1S/C9H14N2O2/c1-6-4-10-9(13)11(5-6)7(2)8(3)12/h4-5,7-8,12H,1-3H3
InChIKeyPURISKRJVZWSCO-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.49
Rot. Bonds2

About 1-(3-hydroxybutan-2-yl)-5-methylpyrimidin-2-one

1-(3-hydroxybutan-2-yl)-5-methylpyrimidin-2-one (PubChem CID 78925706) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-(3-hydroxybutan-2-yl)-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-(3-hydroxybutan-2-yl)-5-methylpyrimidin-2-one
PubChem CID78925706
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-(3-hydroxybutan-2-yl)-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(C(C)C(C)O)c1
InChIInChI=1S/C9H14N2O2/c1-6-4-10-9(13)11(5-6)7(2)8(3)12/h4-5,7-8,12H,1-3H3
InChIKeyPURISKRJVZWSCO-UHFFFAOYSA-N
XLogP0.49
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutan-2-yl)-5-methylpyrimidin-2-one?
The IUPAC name of 1-(3-hydroxybutan-2-yl)-5-methylpyrimidin-2-one (CID 78925706) is 1-(3-hydroxybutan-2-yl)-5-methylpyrimidin-2-one.
What is the SMILES notation for 1-(3-hydroxybutan-2-yl)-5-methylpyrimidin-2-one?
The canonical SMILES for 1-(3-hydroxybutan-2-yl)-5-methylpyrimidin-2-one is Cc1cnc(=O)n(C(C)C(C)O)c1.
What is the InChIKey of 1-(3-hydroxybutan-2-yl)-5-methylpyrimidin-2-one?
The InChIKey is PURISKRJVZWSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-6-4-10-9(13)11(5-6)7(2)8(3)12/h4-5,7-8,12H,1-3H3.
What are the key properties of 1-(3-hydroxybutan-2-yl)-5-methylpyrimidin-2-one?
1-(3-hydroxybutan-2-yl)-5-methylpyrimidin-2-one has a molecular weight of 182.22 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutan-2-yl)-5-methylpyrimidin-2-one is sourced from PubChem (CID 78925706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).